ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate

C33H43N3O10S — CID 11520336

About ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate

ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate (PubChem CID 11520336) has the molecular formula C33H43N3O10S and a molecular weight of 673.79 g/mol. Its IUPAC name is ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate
• PubChem CID: 11520336
• Molecular Formula: C33H43N3O10S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.27
• IUPAC Name: ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate
• SMILES: CCOC(=O)NCc1coc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3CO[C@H]4OCC[C@@H]34)cc12
• InChI: InChI=1S/C33H43N3O10S/c1-4-42-32(38)34-16-23-19-44-29-11-10-24(15-26(23)29)47(40,41)36(17-21(2)3)18-28(37)27(14-22-8-6-5-7-9-22)35-33(39)46-30-20-45-31-25(30)12-13-43-31/h5-11,15,19,21,25,27-28,30-31,37H,4,12-14,16-18,20H2,1-3H3,(H,34,38)(H,35,39)/t25-,27-,28+,30?,31+/m0/s1
• InChIKey: WBFPRQKPFYYTPM-UCKCSLDZSA-N
• XLogP: 3.79
• TPSA: 165.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate?

The IUPAC name of ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate (CID 11520336) is ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate.

What is the SMILES notation for ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate?

The canonical SMILES for ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate is CCOC(=O)NCc1coc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3CO[C@H]4OCC[C@@H]34)cc12.

What is the InChIKey of ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate?

The InChIKey is WBFPRQKPFYYTPM-UCKCSLDZSA-N. The full InChI is InChI=1S/C33H43N3O10S/c1-4-42-32(38)34-16-23-19-44-29-11-10-24(15-26(23)29)47(40,41)36(17-21(2)3)18-28(37)27(14-22-8-6-5-7-9-22)35-33(39)46-30-20-45-31-25(30)12-13-43-31/h5-11,15,19,21,25,27-28,30-31,37H,4,12-14,16-18,20H2,1-3H3,(H,34,38)(H,35,39)/t25-,27-,28+,30?,31+/m0/s1.

What are the key properties of ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate?

ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate has a molecular weight of 673.79 g/mol, XLogP of 3.79, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate is sourced from PubChem (CID 11520336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).